Characterization and identification of minerals in rocks by ToF-SIMS and principal component analysis

Rinnen, Stefan; Stroth, Christiane; Riße, Andreas; Ostertag-Henning, Christian; Arlinghaus, Heinrich F.

doi:10.1016/j.apsusc.2015.04.231

Cited by 22 publications

(17 citation statements)

References 7 publications

(2 reference statements)

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“…Consequently, information of less intense signals is lost. [17][18][19][20] We demonstrated in a previous study that signals of high abundance but little relevance may be overestimated in PCA and signals of lower abundance in the mass spectra may be overlooked during the analysis of loadings. 21,22 This is in particular the case when very large peak lists with signals in different intensity ranges are applied.…”

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confidence: 84%

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Efficient and sample‐specific interpretation of ToF‐SIMS data by additional postprocessing of principal component analysis results

Heller-Krippendorf

Veith

Veen³

et al. 2019

Surface & Interface Analysis

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Time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS) is a powerful tool for surface analysis, but fragmentation of molecular species during the SIMS process may lead to complex mass spectra. While the fragmentation pattern is typically characteristic for each compound, industrial samples are engineered materials, and, thus, may contain a mixture of many compounds, which may result in a variety of overlapping peak patterns in ToF‐SIMS spectra. Consequently, the process of data evaluation is challenging and time‐consuming. Principal component analysis (PCA) can be used to simplify data analysis for complex sample systems. Especially, correlation loadings were observed as an ideal tool to identify relevant signals in PCA results, which induce the separation of different sample groups. This is because correlation loadings show the relevance of signals independent from their intensity in the raw data. In correlation loadings, however, fragmentation patterns are no longer observed and the identification of peaks' sum formulas is challenging. In this study, a new approach is presented, which simplifies peak identification and assignment in ToF‐SIMS spectra after PCA is performed. The approach uses a mathematical transformation that projects PCA results, in particular loadings and correlation loadings, in the direction of specific sample groups. The approach does not change PCA results but rather presents them in a new way. This method allows to visualize characteristic spectra for specific sample groups that contain only relevant signals and, additionally, visualize fragmentation patterns. Data analysis is simplified and helps the user to focus on data interpretation rather than processing.

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confidence: 84%

“…However, due to the high complexity of peak list from an automatic peak search, the identification of important signals in the loadings is often restricted to the most intense signals in these analyses. Consequently, information of less intense signals is lost …”

Section: Introductionmentioning

confidence: 99%

Efficient and sample‐specific interpretation of ToF‐SIMS data by additional postprocessing of principal component analysis results

Heller-Krippendorf

Veith

Veen³

et al. 2019

Surface & Interface Analysis

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“…A TOF-SIMS V (IONTOF GmbH, Münster, Germany) instrument was used to acquire depth profiles of the multilayer films [33,34]. TOF-SIMS depth profile analysis of malachite reacted with Na 2 S for 15 min and a malachite control sample was performed at pH 9.…”

Section: Tof-sims Analysismentioning

confidence: 99%

Confirmation of Interlayer Sulfidization of Malachite by TOF-SIMS and Principal Component Analysis

et al. 2019

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In this work, a sulfidization mechanism of malachite was confirmed based on the depth profile product, principal component, and depth profile curve analyses of time-of-flight secondary ion mass spectrometry (TOF-SIMS). The results showed that Cu/S species, including fragment ion peaks of Cu2S+, Cu3S+, S−, HS−, S2−, CuS2−, and CuS3−, were present in the inner layers of sulfidized malachite in the positive and negative spectral ranges 75–400 and 30–470 m/z. Na2S reacted with the surface and inner atoms, causing simultaneous sulfidization of malachite on the surface and in the inner layers. The inner layer mainly contained positive fragment ions with large Cu/S ratios. In summary, the interlayer sulfidization phenomenon was confirmed and the differences in sulfidization products between the surface and inner layers were determined.

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“…In previous works, when establishing asphalt-aggregate interface models through MD simulations, aggregates were mostly chosen from five representative oxide crystals (CaO, MgO, SiO 2 , Al 2 O 3 , and Fe 2 O 3 ) [ 19 ]. However, these five oxides do not independently exist in minerals and they are mixed and interwoven with other substances under natural conditions [ 20 , 21 ]. Therefore, investigation of the interactions of a single oxide crystal with asphalt components using MD simulations affects the accuracy of actual molecular interactions between asphalt and aggregates.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Moisture on the Adhesion Energy and Nanostructure of Asphalt-Aggregate Interface System Using Molecular Dynamics Simulation

et al. 2020

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In this work, the influences of moisture intruded into the asphalt-aggregate interface have been investigated at the atomistic scale. The molecular interactions of asphalt with limestone and granite were studied using molecular dynamics (MD) simulations and the mineral surface components of limestone and granite were detected using the hyperspectral image technique. Relative concentration and radial distribution function (RDF) were employed for the characterization of asphalt component aggregations on aggregates surface. Adhesion work and debonding energy were also evaluated to investigate interface energy variations in asphalt-aggregate systems. MD results showed that the presence of interfacial moisture modified asphalt nanostructure and affected the aggregation state and distribution characteristics of asphalt components near aggregate surface. The study also demonstrated that the external moisture that intruded into the interface of the asphalt-aggregate system can decrease the concentration distribution of the asphalt components with powerful polarity on aggregate surface, reduce the adhesion works of the asphalt-aggregate interface, and decline the water damage resistance of asphalt mixture.

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Characterization and identification of minerals in rocks by ToF-SIMS and principal component analysis

Cited by 22 publications

References 7 publications

Efficient and sample‐specific interpretation of ToF‐SIMS data by additional postprocessing of principal component analysis results

Efficient and sample‐specific interpretation of ToF‐SIMS data by additional postprocessing of principal component analysis results

Confirmation of Interlayer Sulfidization of Malachite by TOF-SIMS and Principal Component Analysis

The Effect of Moisture on the Adhesion Energy and Nanostructure of Asphalt-Aggregate Interface System Using Molecular Dynamics Simulation

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